1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium

C16H20Cl2Hf — CID 87079444

IUPAC1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium
SMILESCC1=C(Cl)CC(CCC2=C(C)C(C)=C(Cl)C2)=C1C.[Hf]
InChIInChI=1S/C16H20Cl2.Hf/c1-9-11(3)15(17)7-13(9)5-6-14-8-16(18)12(4)10(14)2;/h5-8H2,1-4H3;
InChIKeyJWNIWNWKJVJBSO-UHFFFAOYSA-N
MW461.73 g/mol
LogP6.23
Rot. Bonds3

About 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium

1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium (PubChem CID 87079444) has the molecular formula C16H20Cl2Hf and a molecular weight of 461.73 g/mol. Its IUPAC name is 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium.

Molecular Properties

Compound Name1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium
PubChem CID87079444
Molecular FormulaC16H20Cl2Hf
Molecular Weight461.73 g/mol
Exact Mass462.04
IUPAC Name1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium
SMILESCC1=C(Cl)CC(CCC2=C(C)C(C)=C(Cl)C2)=C1C.[Hf]
InChIInChI=1S/C16H20Cl2.Hf/c1-9-11(3)15(17)7-13(9)5-6-14-8-16(18)12(4)10(14)2;/h5-8H2,1-4H3;
InChIKeyJWNIWNWKJVJBSO-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,5,5-Pentachloro-4-decylcyclopenta-1,3-diene
CID 70626304
1-Chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium
CID 87079227
1-Chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium
CID 87079707
1-Chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium
CID 87079727
Bis(4-butyl-1,2-diethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87375703
Bis(4-butyl-1,2-dimethylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87376290
Bis(1,2-diethyl-4-propylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87376853
Bis(1,2-dimethyl-4-propylcyclopenta-1,3-diene);hafnium(4+);dichloride
CID 87376957
1-Chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium
CID 87557485
1-Chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium
CID 87608496
1-Chloro-4-[2-(4-chloro-2-ethyl-3-methylcyclopenta-1,3-dien-1-yl)ethyl]-3-ethyl-2-methylcyclopenta-1,3-diene;titanium
CID 87865727
3-Butyl-2-[2-(5-butyl-2-chlorocyclopenta-1,4-dien-1-yl)ethyl]-1-chlorocyclopenta-1,3-diene;titanium
CID 87867186

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium?
The IUPAC name of 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium (CID 87079444) is 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium.
What is the SMILES notation for 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium?
The canonical SMILES for 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium is CC1=C(Cl)CC(CCC2=C(C)C(C)=C(Cl)C2)=C1C.[Hf].
What is the InChIKey of 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium?
The InChIKey is JWNIWNWKJVJBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2.Hf/c1-9-11(3)15(17)7-13(9)5-6-14-8-16(18)12(4)10(14)2;/h5-8H2,1-4H3;.
What are the key properties of 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium?
1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium has a molecular weight of 461.73 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium is sourced from PubChem (CID 87079444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).